λ1-thallanylium (2Z)-4-oxopent-2-en-2-olate

• ChemBase ID: 303867
• Molecular Formular: C5H7O2Tl
• Molecular Mass: 303.49118
• Monoisotopic Mass: 304.01903146
• SMILES: C/C(=C/C(=O)C)/[O-].[Tl+]
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C.[Tl+]
• InChI: InChI=1S/C5H8O2.Tl/c1-4(6)3-5(2)7;/h3,6H,1-2H3;/q;+1/p-1/b4-3-
• InChIKey: QGQYKYKTENVDSC-LNKPDPKZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-thallanylium (2Z)-4-oxopent-2-en-2-olate
• IUPAC Traditional name: λ^1-thallanylium (2Z)-4-oxopent-2-en-2-olate
• Synonyms: Thallium(I) acetylacetonate; Thallium(I) 2,4-pentanedionate; 乙酰丙酮铊(I)

Database IDs

• CAS Number: 25955-51-5
• MDL Number: MFCD00013506

CALCULATED PROPERTIES

• Acid pKa: 9.890059
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34448203
• LogD (pH = 7.4): 0.34309724
• Log P: 0.3444997
• Molar Refractivity: 39.1896 cm^3
• Polarizability: 10.113493 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 134^o

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: UN1707
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 26/28-33-51/53
• Safety Statements: 13-28-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Hazard statements: H300-H330-H373-H411
• GHS Precautionary statements: P260-P301+P310-P304+P340-P320-P330-P405-P501A

Product Information

• Purity: 97+%